3-(4-chlorophenyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase编号: 201270
• 分子式: C22H20ClNO6
• 平均质量: 429.8503
• 单一同位素质量: 429.09791505
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-11-15-7-8-18(25)12(2)20(15)30-22(29)16(11)10-19(26)24-17(21(27)28)9-13-3-5-14(23)6-4-13/h3-8,17,25H,9-10H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: RNXDIDRUUUKFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-(4-chlorophenyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

登记号

• PubChem SID: 164257180
• PubChem CID: 5813773

理论计算性质

• Acid pKa: 3.4918382
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5359912
• LogD (pH = 7.4): 0.09676338
• Log P: 3.5363398
• 摩尔折射率: 110.1974 cm^3
• 极化性: 42.375263 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds